UV-vis optical absorption spectra of the antitrypanocidal drug
benznidazole solvated in water were measured for various concentrations.
The spectra show a prominent peak around 3.80 eV, while deconvolution of
the UV-vis optical absorption spectra revealed six bands centered at
3.60, 3.83, 4.15, 4.99, 5.60, and 5.76 eV. Benznidazole electronic
transitions were obtained after density functional theory (DFT)
calculations within the polarized continuum (PCM) model for water
solvation. Molecular geometry optimizations were carried out, and the
measured absorption peaks were related to specific molecular orbital
transitions obtained within the time dependent DFT (TD-DFT) with
excellent agreement between theory and experiment.
%0 Journal Article
%1 WOS:000336087800020
%A Bezerra, Eveline M
%A Bezerra-Neto, Joao R
%A Sales, Francisco A M
%A dos Santos, Ricardo P
%A Martins, Alice M C
%A de Lima-Neto, Pedro
%A Caetano, Ewerton W S
%A Albuquerque, Eudenilson L
%A Freire, Valder N
%C ST ALBAN-ANLAGE 66, CH-4052 BASEL, SWITZERLAND
%D 2014
%I MDPI
%J MOLECULES
%K TD-DFT absorption; antitrypanocidal aqueous calculations; drug; environment} optical {benznidazole;
%N 4
%P 4145-4156
%R 10.3390/molecules19044145
%T Optical Absorption of the Antitrypanocidal Drug Benznidazole in Water
%V 19
%X UV-vis optical absorption spectra of the antitrypanocidal drug
benznidazole solvated in water were measured for various concentrations.
The spectra show a prominent peak around 3.80 eV, while deconvolution of
the UV-vis optical absorption spectra revealed six bands centered at
3.60, 3.83, 4.15, 4.99, 5.60, and 5.76 eV. Benznidazole electronic
transitions were obtained after density functional theory (DFT)
calculations within the polarized continuum (PCM) model for water
solvation. Molecular geometry optimizations were carried out, and the
measured absorption peaks were related to specific molecular orbital
transitions obtained within the time dependent DFT (TD-DFT) with
excellent agreement between theory and experiment.
@article{WOS:000336087800020,
abstract = {UV-vis optical absorption spectra of the antitrypanocidal drug
benznidazole solvated in water were measured for various concentrations.
The spectra show a prominent peak around 3.80 eV, while deconvolution of
the UV-vis optical absorption spectra revealed six bands centered at
3.60, 3.83, 4.15, 4.99, 5.60, and 5.76 eV. Benznidazole electronic
transitions were obtained after density functional theory (DFT)
calculations within the polarized continuum (PCM) model for water
solvation. Molecular geometry optimizations were carried out, and the
measured absorption peaks were related to specific molecular orbital
transitions obtained within the time dependent DFT (TD-DFT) with
excellent agreement between theory and experiment.},
added-at = {2022-05-23T20:00:14.000+0200},
address = {ST ALBAN-ANLAGE 66, CH-4052 BASEL, SWITZERLAND},
author = {Bezerra, Eveline M and Bezerra-Neto, Joao R and Sales, Francisco A M and dos Santos, Ricardo P and Martins, Alice M C and de Lima-Neto, Pedro and Caetano, Ewerton W S and Albuquerque, Eudenilson L and Freire, Valder N},
biburl = {https://www.bibsonomy.org/bibtex/20395be40217e40624dd92a06da9ce596/ppgfis_ufc_br},
doi = {10.3390/molecules19044145},
interhash = {24a07e95eefdd8694e08faf8e6490c4e},
intrahash = {0395be40217e40624dd92a06da9ce596},
journal = {MOLECULES},
keywords = {TD-DFT absorption; antitrypanocidal aqueous calculations; drug; environment} optical {benznidazole;},
number = 4,
pages = {4145-4156},
publisher = {MDPI},
pubstate = {published},
timestamp = {2022-05-23T20:00:14.000+0200},
title = {Optical Absorption of the Antitrypanocidal Drug Benznidazole in Water},
tppubtype = {article},
volume = 19,
year = 2014
}